Chem
J-GLOBAL ID：201007051321539143   Nikkaji number：J2.778.602B

5-Oxoavermectin′′1b′′aglycone

5-オキソアベルメクチン′′1b′′アグリコン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C33H44O8
Molecular formula furigana： C33-H44-O8
Molecular weight： 568.707
InChI： InChI=1S/C33H44O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-27,29-30,34,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,29+,30+,32-,33+/m0/s1
InChI key： BEEFSSUBEICEFL-WMYSRHDVSA-N
SMILES： CC(C)[C@H]1O[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C
Systematic name  (3)：
  • (1S,4aR,5′S,6′R,7S,9R,11R,13E,15S,16S,17E,19E,20aS)-15,20a-ジヒドロキシ-4a,5′,6′,7,8,11,12,15,16,20a-デカヒドロ-6′-イソプロピル-3,5′,14,16-テトラメチル-1,20-(エポキシメタノ)-7,11-メタノ-5H-6,10-ジオキサスピロ[ベンゾシクロオクタデセン-9(10H),2′-[2H]ピラン]-2,5(1H)-ジオン
  • (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-12',24'-ジヒドロキシ-5,11',13',22'-テトラメチル-6-(プロパン-2-イル)-5,6-ジヒドロ-3',7',19'-トリオキサスピロ[ピラン-2,6'-テトラシクロ[15.6.1.14,8.020,24]ペンタコサン]-10',14',16',22'-テトラエン-2',21'-ジオン
  • (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-12',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraene-2',21'-dione
Other name (4)：
  • (1S,4aR,5′S,6′R,7S,9R,11R,13E,15S,16S,17E,19E,20aS)-15,20a-Dihydroxy-4a,5′,6′,7,8,11,12,15,16,20a-decahydro-6′-isopropyl-3,5′,14,16-tetramethyl-1,20-(epoxymethano)-7,11-methano-5H-6,10-dioxaspiro[benzocyclooctadecene-9(10H),2′-[2H]pyran]-2,5(1H)-dione
  • 5-Oxoavermectin′′1b′′aglycone
  • 5-オキソアベルメクチン′′1b′′アグリコン
  • 5-オキソエバーメクチン′′1b′′アグリコン
KEGG COMPOUND： C11962
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